N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide

C18H22F3N3O2S2 — CID 50904952

IUPACN-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(F)c(F)c1F)N1CCN(C(=S)N[C@@H]2C[C@@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C18H22F3N3O2S2/c19-13-3-4-15(17(21)16(13)20)28(25,26)24-7-5-23(6-8-24)18(27)22-14-10-11-1-2-12(14)9-11/h3-4,11-12,14H,1-2,5-10H2,(H,22,27)/t11-,12+,14-/m1/s1
InChIKeyGUDUKRWFEBJWIE-MBNYWOFBSA-N
MW433.52 g/mol
LogP2.47
Rot. Bonds3

About N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide

N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 50904952) has the molecular formula C18H22F3N3O2S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID50904952
Molecular FormulaC18H22F3N3O2S2
Molecular Weight433.52 g/mol
Exact Mass433.11
IUPAC NameN-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(F)c(F)c1F)N1CCN(C(=S)N[C@@H]2C[C@@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C18H22F3N3O2S2/c19-13-3-4-15(17(21)16(13)20)28(25,26)24-7-5-23(6-8-24)18(27)22-14-10-11-1-2-12(14)9-11/h3-4,11-12,14H,1-2,5-10H2,(H,22,27)/t11-,12+,14-/m1/s1
InChIKeyGUDUKRWFEBJWIE-MBNYWOFBSA-N
XLogP2.47
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-bicyclo[2.2.1]heptanyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 4441309
N-cyclopentyl-4-[(4-fluorophenyl)sulfonyl]-1-piperazinecarbothioamide
CID 2207530
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 777535
1-(3-Bicyclo[2.2.1]heptanyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 3145557
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 6593194
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 6593195
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 6942192
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 7325615
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 7325617
N-cyclohexyl-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 7944720
N-[(2R)-2-ethylhexyl]-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8446961
N-[(2S)-2-ethylhexyl]-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8446963

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide (CID 50904952) is N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide is O=S(=O)(c1ccc(F)c(F)c1F)N1CCN(C(=S)N[C@@H]2C[C@@H]3CC[C@H]2C3)CC1.
What is the InChIKey of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is GUDUKRWFEBJWIE-MBNYWOFBSA-N. The full InChI is InChI=1S/C18H22F3N3O2S2/c19-13-3-4-15(17(21)16(13)20)28(25,26)24-7-5-23(6-8-24)18(27)22-14-10-11-1-2-12(14)9-11/h3-4,11-12,14H,1-2,5-10H2,(H,22,27)/t11-,12+,14-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide?
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 433.52 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 50904952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).